MMsINC Database Search


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MMsINC code: MMs00877005

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1

InChI:

InChI=1/C20H23N3O4S/c1-4-23(5-2)28(25,26)16-9-10-18-17(12-16)14(3)19(27-18)20(24)22-13-15-8-6-7-11-21-15/h6-12H,4-5,13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.937 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.52039	SlogP: 3.36312	Reactive groups: 0

Topological Properties
Globularity: 0.0508479	Sterimol/B1: 2.35482	Sterimol/B2: 3.88611	Sterimol/B3: 5.50077
Sterimol/B4: 5.71281	Sterimol/L: 19.5006

Surface and Volume Properties
Accessible surface: 670.294	Positive charged surface: 424.803	Negative charged surface: 241.439	Volume: 371.5
Hydrophobic surface: 509.805	Hydrophilic surface: 160.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.